N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide

• ChemBase编号: 331163
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(c(cc1)C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(c(c1)C)C)CC1CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-17-12-13-21(14-18(17)2)26(32)28-16-24-19(3)33-27(30-24)22-10-6-7-11-23(22)29-25(31)15-20-8-4-5-9-20/h6-7,10-14,20H,4-5,8-9,15-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: JPTWBPZVULCMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.733704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.141815
• LogD (pH = 7.4): 5.141816
• Log P: 5.1418185
• 摩尔折射率: 141.2059 cm^3
• 极化性: 49.50259 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -7.81
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7